data_xstr1133
_audit_creation_date               2024-11-13
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number       '2014/7'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Knapp, C.E.' ? ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          XSTR1133
_chemical_formula_moiety           'C28 H36 Al Cl N2 O2'
_chemical_formula_sum              'C28 H36 Al Cl N2 O2'
_chemical_formula_weight           495.02
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C112 H144 Al4 Cl4 N8 O8 '
_chemical_oxdiff_usercomment       'CEK SPD'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             96
_space_group_name_H-M_alt          'P 43 21 2'
_space_group_name_Hall             'P 4nw 2abw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y+1/2, x+1/2, z+3/4'
 'y+1/2, -x+1/2, z+1/4'
 '-x+1/2, y+1/2, -z+3/4'
 'x+1/2, -y+1/2, -z+1/4'
 'y, x, -z'
 '-y, -x, -z+1/2'

_cell_length_a                     15.91110(10)
_cell_length_b                     15.91110(10)
_cell_length_c                     10.56760(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2675.33(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      35088
_cell_measurement_temperature      150
_cell_measurement_theta_max        72.5060
_cell_measurement_theta_min        3.8630
_shelx_estimated_absorpt_T_max     0.775
_shelx_estimated_absorpt_T_min     0.716
_exptl_absorpt_coefficient_mu      1.787
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.59542
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.229
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1056
_exptl_crystal_preparation        
 'reaction of AlCl3 with lithium salt of ligand in toluene'
_exptl_crystal_recrystallization_method  'recrystallised from toluen'
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0355
_diffrn_reflns_av_unetI/netI       0.0099
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              44166
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.648
_diffrn_reflns_theta_min           3.929
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2031
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -114.00 -83.00   1.00    5.21    --  -42.87 -57.00   0.00   31
  2  ω   -106.00 -74.00   1.00    5.21    --  -42.87 -38.00  90.00   32
  3  ω   -103.00 -15.00   1.00    5.21    --  -42.87 -57.00-180.00   88
  4  ω    -44.00  -6.00   1.00    5.21    --  -42.87 125.00  90.00   38
  5  ω    -58.00 -18.00   1.00    5.21    --  -42.87 -38.00  90.00   40
  6  ω    -72.00 -18.00   1.00    5.21    --  -42.87 -57.00  90.00   54
  7  ω   -101.00 -16.00   1.00    5.21    --  -42.87 -57.00 -60.00   85
  8  ω   -112.00 -18.00   1.00    5.21    --  -42.87 -57.00-120.00   94
  9  ω   -115.00 -88.00   1.00    5.21    --  -42.87 -57.00  90.00   27
 10  ω    -91.00 -23.00   1.00    5.21    --  -42.87 -42.00   6.86   68
 11  ω    -68.00 -17.00   1.00    5.21    --  -42.87 -57.00   0.00   51
 12  ω    -61.00  -6.00   1.00    5.21    --  -42.87 125.00 -60.00   55
 13  ω    -86.00  -6.00   1.00    5.21    --  -42.87 125.00-180.00   80
 14  ω    -91.00 -14.00   1.00    5.21    --  -42.87 135.00  -7.00   77
 15  ω     10.00  40.00   1.00    5.21    --   42.87  78.00 134.80   30
 16  ω      9.00  34.00   1.00    5.21    --   42.87  82.00  56.32   25
 17  ω     11.00  40.00   1.00    5.21    --   42.87  79.00 -36.35   29
 18  ω     10.00  42.00   1.00    5.21    --   42.87  77.00-136.40   32
 19  ω     73.00 178.00   1.00   20.82    --  104.49  72.00 131.39  105
 20  ω     74.00 100.00   1.00   20.82    --  104.49  67.00 -22.48   26
 21  ω    111.00 145.00   1.00   20.82    --  104.49  63.00 103.44   34
 22  ω     73.00  99.00   1.00   20.82    --  104.49  73.00  25.30   26
 23  ω     76.00 101.00   1.00   20.82    --  104.49  61.00 -60.00   25
 24  ω     22.00 106.00   1.00   20.82    --  104.49 -94.00 -30.00   84
 25  ω     22.00 105.00   1.00   20.82    --  104.49 -94.00  90.00   83
 26  ω     42.00  96.00   1.00   20.82    --  104.49 -94.00 -90.00   54
 27  ω     75.00 102.00   1.00   20.82    --  104.49  63.00 -99.08   27
 28  ω     75.00 108.00   1.00   20.82    --  104.49  63.00 103.44   33
 29  ω     74.00 101.00   1.00   20.82    --  104.49  67.00 -92.74   27
 30  ω     75.00 101.00   1.00   20.82    --  104.49  61.00-150.00   26
 31  ω     75.00 102.00   1.00   20.82    --  104.49  64.00 167.71   27
 32  ω     23.00 106.00   1.00   20.82    --  104.49 -94.00-180.00   83
 33  ω     73.00 100.00   1.00   20.82    --  104.49  74.00-141.37   27
 34  ω     75.00 160.00   1.00   20.82    --  104.49  64.00-113.22   85
 35  ω     76.00 115.00   1.00   20.82    --  104.49  57.00  21.30   39
 36  ω     76.00 103.00   1.00   20.82    --  104.49  60.00 163.04   27
 37  ω     75.00 176.00   1.00   20.82    --  104.49  63.00 -35.37  101
 38  ω     80.00 110.00   1.00   20.82    --  104.49  45.00-150.00   30
 39  ω     75.00 102.00   1.00   20.82    --  104.49  61.00  90.00   27
 40  ω     32.00  72.00   1.00   20.82    --  104.49 -61.00  90.00   40
 41  ω    107.00 134.00   1.00   20.82    --  104.49 -61.00  90.00   27
 42  ω     75.00 101.00   1.00   20.82    --  104.49  61.00 131.15   26
 43  ω     78.00 105.00   1.00   20.82    --  104.49  48.00  64.52   27
 44  ω     75.00 177.00   1.00   20.82    --  104.49  61.00  60.00  102
 45  ω    111.00 177.00   1.00   20.82    --  104.49  73.00  10.70   66
 46  ω    129.00 174.00   1.00   20.82    --  104.49 125.00 150.00   45
 47  ω     73.00  99.00   1.00   20.82    --  104.49  73.00  10.70   26
 48  ω     77.00 107.00   1.00   20.82    --  104.49  61.00 120.00   30
 49  ω     73.00 163.00   1.00   20.82    --  104.49  72.00 -84.00   90
 50  ω     75.00 101.00   1.00   20.82    --  104.49  61.00   0.00   26
 51  ω     76.00 103.00   1.00   20.82    --  104.49  61.00-180.00   27
 52  ω    119.00 176.00   1.00   20.82    --  104.49  61.00-180.00   57
 53  ω     74.00 100.00   1.00   20.82    --  104.49  68.00 -61.31   26
 54  ω     75.00 145.00   1.00   20.82    --  104.49  62.00-136.14   70
 55  ω     75.00 101.00   1.00   20.82    --  104.49  64.00  79.81   26
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0611706000
_diffrn_orient_matrix_UB_12        -0.0727934000
_diffrn_orient_matrix_UB_13        0.0274511000
_diffrn_orient_matrix_UB_21        0.0698903000
_diffrn_orient_matrix_UB_22        0.0638125000
_diffrn_orient_matrix_UB_23        0.0307987000
_diffrn_orient_matrix_UB_31        -0.0274363000
_diffrn_orient_matrix_UB_32        0.0002466000
_diffrn_orient_matrix_UB_33        0.1398153000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.697
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.998
_reflns_number_gt                  2630
_reflns_number_total               2657
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.49
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.224
_refine_diff_density_min           -0.189
_refine_diff_density_rms           0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 1075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.001(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       160
_refine_ls_number_reflns           2657
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0266
_refine_ls_R_factor_gt             0.0263
_refine_ls_restrained_S_all        1.075
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0512P)²+0.4042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0731
_refine_ls_wR_factor_ref           0.0735
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C8(H8)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cl1 Cl 0.19267(2) 0.19267(2) 0.5000 0.02804(16) Uani 1 2 d S T P . .
 Al1 Al 0.29122(3) 0.29122(3) 0.5000 0.01668(16) Uani 1 2 d S T P . .
 O1 O 0.37196(7) 0.21015(7) 0.48364(11) 0.0227(3) Uani 1 1 d . . . . .
 N1 N 0.34195(8) 0.32836(8) 0.66079(12) 0.0183(3) Uani 1 1 d . . . . .
 C3 C 0.41582(10) 0.30325(11) 0.70620(16) 0.0217(3) Uani 1 1 d . . . . .
 C6 C 0.29605(10) 0.38710(10) 0.73953(15) 0.0184(3) Uani 1 1 d . . . . .
 C11 C 0.31117(10) 0.47336(11) 0.73014(15) 0.0202(3) Uani 1 1 d . . . . .
 C7 C 0.23666(11) 0.35571(11) 0.82414(16) 0.0221(3) Uani 1 1 d . . . . .
 C2 C 0.46627(11) 0.24146(11) 0.64710(17) 0.0250(4) Uani 1 1 d . . . . .
 H2 H 0.5200 0.2299 0.6822 0.030 Uiso 1 1 calc R U . . .
 C10 C 0.26708(11) 0.52716(11) 0.81061(16) 0.0228(4) Uani 1 1 d . . . . .
 H10 H 0.2780 0.5858 0.8065 0.027 Uiso 1 1 calc R U . . .
 C9 C 0.20774(11) 0.49781(11) 0.89661(16) 0.0242(3) Uani 1 1 d . . . . .
 C1 C 0.44188(11) 0.19730(10) 0.54185(16) 0.0224(4) Uani 1 1 d . . . . .
 C8 C 0.19320(11) 0.41179(11) 0.90108(16) 0.0237(4) Uani 1 1 d . . . . .
 H8 H 0.1524 0.3906 0.9584 0.028 Uiso 1 1 calc R U . . .
 C14 C 0.37330(11) 0.50724(11) 0.63494(17) 0.0254(4) Uani 1 1 d . . . . .
 H14A H 0.4293 0.4847 0.6532 0.038 Uiso 1 1 calc R U . . .
 H14B H 0.3747 0.5687 0.6402 0.038 Uiso 1 1 calc R U . . .
 H14C H 0.3562 0.4903 0.5496 0.038 Uiso 1 1 calc R U . . .
 C5 C 0.44963(12) 0.33899(13) 0.82855(18) 0.0310(4) Uani 1 1 d . . . . .
 H5A H 0.4437 0.4003 0.8278 0.046 Uiso 1 1 calc R U . . .
 H5B H 0.5091 0.3242 0.8372 0.046 Uiso 1 1 calc R U . . .
 H5C H 0.4180 0.3157 0.8999 0.046 Uiso 1 1 calc R U . . .
 C12 C 0.21964(14) 0.26299(12) 0.83237(19) 0.0333(4) Uani 1 1 d . . . . .
 H12A H 0.2040 0.2417 0.7486 0.050 Uiso 1 1 calc R U . . .
 H12B H 0.1736 0.2529 0.8920 0.050 Uiso 1 1 calc R U . . .
 H12C H 0.2703 0.2339 0.8619 0.050 Uiso 1 1 calc R U . . .
 C4 C 0.49550(12) 0.12864(12) 0.48823(19) 0.0329(4) Uani 1 1 d . . . . .
 H4A H 0.4682 0.0743 0.5024 0.049 Uiso 1 1 calc R U . . .
 H4B H 0.5505 0.1290 0.5300 0.049 Uiso 1 1 calc R U . . .
 H4C H 0.5030 0.1377 0.3972 0.049 Uiso 1 1 calc R U . . .
 C13 C 0.16038(14) 0.55664(13) 0.9829(2) 0.0352(4) Uani 1 1 d . . . . .
 H13A H 0.2003 0.5874 1.0362 0.053 Uiso 1 1 calc R U . . .
 H13B H 0.1221 0.5241 1.0367 0.053 Uiso 1 1 calc R U . . .
 H13C H 0.1279 0.5966 0.9319 0.053 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cl1 Al1 2.2176(8) . ?
 Al1 O1 1.8286(12) . ?
 Al1 O1 1.8286(12) 7_556 ?
 Al1 N1 1.9718(13) 7_556 ?
 Al1 N1 1.9718(13) . ?
 O1 C1 1.288(2) . ?
 N1 C3 1.331(2) . ?
 N1 C6 1.449(2) . ?
 C3 C2 1.415(2) . ?
 C3 C5 1.511(2) . ?
 C6 C11 1.397(2) . ?
 C6 C7 1.394(2) . ?
 C11 C10 1.396(2) . ?
 C11 C14 1.510(2) . ?
 C7 C8 1.391(2) . ?
 C7 C12 1.502(2) . ?
 C2 H2 0.9500 . ?
 C2 C1 1.372(3) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.391(3) . ?
 C9 C8 1.389(3) . ?
 C9 C13 1.508(2) . ?
 C1 C4 1.497(2) . ?
 C8 H8 0.9500 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Al1 Cl1 89.88(4) . . ?
 O1 Al1 Cl1 89.88(4) 7_556 . ?
 O1 Al1 O1 179.77(8) 7_556 . ?
 O1 Al1 N1 89.82(6) . 7_556 ?
 O1 Al1 N1 89.82(6) 7_556 . ?
 O1 Al1 N1 90.30(5) . . ?
 O1 Al1 N1 90.30(5) 7_556 7_556 ?
 N1 Al1 Cl1 120.09(4) . . ?
 N1 Al1 Cl1 120.09(4) 7_556 . ?
 N1 Al1 N1 119.82(8) . 7_556 ?
 C1 O1 Al1 132.37(11) . . ?
 C3 N1 Al1 125.62(11) . . ?
 C3 N1 C6 115.57(13) . . ?
 C6 N1 Al1 118.80(10) . . ?
 N1 C3 C2 123.40(15) . . ?
 N1 C3 C5 120.66(15) . . ?
 C2 C3 C5 115.92(15) . . ?
 C11 C6 N1 120.42(14) . . ?
 C7 C6 N1 118.62(14) . . ?
 C7 C6 C11 120.96(15) . . ?
 C6 C11 C14 120.71(15) . . ?
 C10 C11 C6 118.22(16) . . ?
 C10 C11 C14 121.07(15) . . ?
 C6 C7 C12 120.75(15) . . ?
 C8 C7 C6 118.83(16) . . ?
 C8 C7 C12 120.42(16) . . ?
 C3 C2 H2 118.2 . . ?
 C1 C2 C3 123.61(16) . . ?
 C1 C2 H2 118.2 . . ?
 C11 C10 H10 118.9 . . ?
 C9 C10 C11 122.22(16) . . ?
 C9 C10 H10 118.9 . . ?
 C10 C9 C13 121.71(17) . . ?
 C8 C9 C10 117.78(16) . . ?
 C8 C9 C13 120.51(17) . . ?
 O1 C1 C2 123.40(16) . . ?
 O1 C1 C4 115.30(16) . . ?
 C2 C1 C4 121.29(16) . . ?
 C7 C8 H8 119.0 . . ?
 C9 C8 C7 121.96(16) . . ?
 C9 C8 H8 119.0 . . ?
 C11 C14 H14A 109.5 . . ?
 C11 C14 H14B 109.5 . . ?
 C11 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C3 C5 H5A 109.5 . . ?
 C3 C5 H5B 109.5 . . ?
 C3 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C7 C12 H12A 109.5 . . ?
 C7 C12 H12B 109.5 . . ?
 C7 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C1 C4 H4A 109.5 . . ?
 C1 C4 H4B 109.5 . . ?
 C1 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 C9 C13 H13A 109.5 . . ?
 C9 C13 H13B 109.5 . . ?
 C9 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Cl1 Al1 O1 C1 -132.59(15) . . . . ?
 Al1 O1 C1 C2 8.4(3) . . . . ?
 Al1 O1 C1 C4 -172.73(12) . . . . ?
 Al1 N1 C3 C2 -4.0(2) . . . . ?
 Al1 N1 C3 C5 177.56(13) . . . . ?
 Al1 N1 C6 C11 -94.54(15) . . . . ?
 Al1 N1 C6 C7 85.31(16) . . . . ?
 N1 Al1 O1 C1 -12.50(15) . . . . ?
 N1 Al1 O1 C1 107.31(15) 7_556 . . . ?
 N1 C3 C2 C1 -4.4(3) . . . . ?
 N1 C6 C11 C10 -178.19(14) . . . . ?
 N1 C6 C11 C14 2.1(2) . . . . ?
 N1 C6 C7 C8 179.19(14) . . . . ?
 N1 C6 C7 C12 -0.8(2) . . . . ?
 C3 N1 C6 C11 86.30(19) . . . . ?
 C3 N1 C6 C7 -93.85(18) . . . . ?
 C3 C2 C1 O1 2.8(3) . . . . ?
 C3 C2 C1 C4 -175.96(16) . . . . ?
 C6 N1 C3 C2 175.10(15) . . . . ?
 C6 N1 C3 C5 -3.3(2) . . . . ?
 C6 C11 C10 C9 -1.6(3) . . . . ?
 C6 C7 C8 C9 -0.5(3) . . . . ?
 C11 C6 C7 C8 -1.0(2) . . . . ?
 C11 C6 C7 C12 179.00(16) . . . . ?
 C11 C10 C9 C8 0.2(3) . . . . ?
 C11 C10 C9 C13 -179.89(16) . . . . ?
 C7 C6 C11 C10 2.0(2) . . . . ?
 C7 C6 C11 C14 -177.75(15) . . . . ?
 C10 C9 C8 C7 0.9(3) . . . . ?
 C14 C11 C10 C9 178.11(16) . . . . ?
 C5 C3 C2 C1 174.12(16) . . . . ?
 C12 C7 C8 C9 179.54(18) . . . . ?
 C13 C9 C8 C7 -179.04(17) . . . . ?

_olex2_date_sample_data_collection  2019-12-16
_olex2_exptl_crystal_mounting_method  'mounted on nylon loop'
_olex2_submission_original_sample_id  XSTR1133
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.495
_oxdiff_exptl_absorpt_empirical_full_min  0.593
